data_10337 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of SH3 domain in Suppressor of T-cell receptor signaling 1 ; _BMRB_accession_number 10337 _BMRB_flat_file_name bmr10337.str _Entry_type original _Submission_date 2011-01-13 _Accession_date 2011-01-13 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sukegawa S. . . 2 Tsuda K. . . 3 Muto Y. . . 4 Inoue M. . . 5 Kigawa T. . . 6 Terada T. . . 7 Shirouzu M. . . 8 Yokoyama S. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 457 "13C chemical shifts" 356 "15N chemical shifts" 79 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-08-14 original author . stop_ _Original_release_date 2012-08-14 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of SH3 domain in Suppressor of T-cell receptor signaling 1' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sukegawa S. . . 2 Tsuda K. . . 3 Muto Y. . . 4 Inoue M. . . 5 Kigawa T. . . 6 Terada T. . . 7 Shirouzu M. . . 8 Yokoyama S. . . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Suppressor of T-cell receptor signaling 1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'SH3 domain' $entity_1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'SH3 domain' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 94 _Mol_residue_sequence ; GSSGSSGSRDIRFANHETLQ VIYPYTPQNDDELELVPGDF IFMSPMEQTSTSEGWIYGTS LTTGCSGLLPENYITKADEC STWIFHGSSGPSSG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 SER 9 ARG 10 ASP 11 ILE 12 ARG 13 PHE 14 ALA 15 ASN 16 HIS 17 GLU 18 THR 19 LEU 20 GLN 21 VAL 22 ILE 23 TYR 24 PRO 25 TYR 26 THR 27 PRO 28 GLN 29 ASN 30 ASP 31 ASP 32 GLU 33 LEU 34 GLU 35 LEU 36 VAL 37 PRO 38 GLY 39 ASP 40 PHE 41 ILE 42 PHE 43 MET 44 SER 45 PRO 46 MET 47 GLU 48 GLN 49 THR 50 SER 51 THR 52 SER 53 GLU 54 GLY 55 TRP 56 ILE 57 TYR 58 GLY 59 THR 60 SER 61 LEU 62 THR 63 THR 64 GLY 65 CYS 66 SER 67 GLY 68 LEU 69 LEU 70 PRO 71 GLU 72 ASN 73 TYR 74 ILE 75 THR 76 LYS 77 ALA 78 ASP 79 GLU 80 CYS 81 SER 82 THR 83 TRP 84 ILE 85 PHE 86 HIS 87 GLY 88 SER 89 SER 90 GLY 91 PRO 92 SER 93 SER 94 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-31 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2E5K "Solution Structure Of Sh3 Domain In Suppressor Of T-Cell Receptor Signaling 1" 100.00 94 100.00 100.00 3.85e-61 DBJ BAB85545 "KIAA1959 protein [Homo sapiens]" 86.17 650 100.00 100.00 8.33e-49 DBJ BAC11468 "unnamed protein product [Homo sapiens]" 86.17 649 100.00 100.00 8.29e-49 DBJ BAC25403 "unnamed protein product [Mus musculus]" 86.17 516 98.77 100.00 7.10e-49 DBJ BAC28714 "unnamed protein product [Mus musculus]" 86.17 638 98.77 100.00 2.14e-48 DBJ BAC29178 "unnamed protein product [Mus musculus]" 86.17 638 98.77 100.00 2.14e-48 GB AAH07541 "Ubiquitin associated and SH3 domain containing, B [Homo sapiens]" 86.17 649 100.00 100.00 8.29e-49 GB AAH53436 "Ubiquitin associated and SH3 domain containing, B [Mus musculus]" 86.17 638 98.77 100.00 2.14e-48 GB AAL16953 "nm23-phosphorylated unknown substrate [Homo sapiens]" 86.17 516 100.00 100.00 2.63e-49 GB AIC52640 "UBASH3B, partial [synthetic construct]" 86.17 649 100.00 100.00 8.29e-49 GB EAW67531 "Cbl-interacting protein Sts-1 [Homo sapiens]" 86.17 649 100.00 100.00 8.29e-49 REF NP_001178721 "ubiquitin-associated and SH3 domain-containing protein B [Rattus norvegicus]" 86.17 638 98.77 100.00 2.12e-48 REF NP_001193057 "ubiquitin-associated and SH3 domain-containing protein B [Bos taurus]" 86.17 649 100.00 100.00 7.74e-49 REF NP_001248215 "ubiquitin-associated and SH3 domain-containing protein B [Macaca mulatta]" 86.17 649 100.00 100.00 7.74e-49 REF NP_116262 "ubiquitin-associated and SH3 domain-containing protein B [Homo sapiens]" 86.17 649 100.00 100.00 8.29e-49 REF NP_789830 "ubiquitin-associated and SH3 domain-containing protein B [Mus musculus]" 86.17 638 98.77 100.00 2.14e-48 SP Q8BGG7 "RecName: Full=Ubiquitin-associated and SH3 domain-containing protein B; AltName: Full=Cbl-interacting protein p70; AltName: Ful" 86.17 638 98.77 100.00 2.14e-48 SP Q8TF42 "RecName: Full=Ubiquitin-associated and SH3 domain-containing protein B; AltName: Full=Cbl-interacting protein p70; AltName: Ful" 86.17 649 100.00 100.00 8.29e-49 TPG DAA22276 "TPA: KIAA1959 protein-like [Bos taurus]" 86.17 649 100.00 100.00 7.74e-49 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'cell free synthesis' 'E. coli' Escherichia coli . plasmid P050704-22 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 1.18mM 13C-15N PROTEIN, 20mM d-Tris-HCl(pH7.0), 100mM NaCl, 1mM d-DTT, 0.02% NaN3, 90% H2O, 10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.18 mM '[U-13C; U-15N]' d-Tris-HCl 20 mM 'natural abundance' NaCl 100 mM 'natural abundance' d-DTT 1 mM 'natural abundance' NaN3 0.02 % 'natural abundance' H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name xwinnmr _Version 3.5 loop_ _Vendor _Address _Electronic_address Bruker . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 20060702 loop_ _Vendor _Address _Electronic_address 'Delaglio, F.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRview _Saveframe_category software _Name NMRView _Version 5.0.4 loop_ _Vendor _Address _Electronic_address 'Johnson, B.A.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_Kujira _Saveframe_category software _Name Kujira _Version 0.9820 loop_ _Vendor _Address _Electronic_address 'Kobayashi, N.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.0.17 loop_ _Vendor _Address _Electronic_address 'Guntert, P.' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_15N-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label $sample_1 save_ save_3D_13C-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 120 0.1 mM pH 7.0 0.05 pH pressure 1 0.001 atm temperature 298 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_reference_1 _Saveframe_category chemical_shift_reference _Details ; Chemical shift reference of 1H was based on the proton of water (4.784ppm at 298K) and then those of 15N and 13C were calculated based on their gyromagnetic ratios. ; loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 . indirect . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $XWINNMR $NMRPipe $NMRview $Kujira $CYANA stop_ loop_ _Experiment_label '3D 13C-separated NOESY' '3D 15N-separated NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $reference_1 _Mol_system_component_name 'SH3 domain' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 9 9 ARG HA H 4.275 0.030 1 2 9 9 ARG HB2 H 1.687 0.030 2 3 9 9 ARG HB3 H 1.785 0.030 2 4 9 9 ARG HD2 H 3.022 0.030 1 5 9 9 ARG HD3 H 3.022 0.030 1 6 9 9 ARG HG2 H 1.538 0.030 1 7 9 9 ARG HG3 H 1.538 0.030 1 8 9 9 ARG C C 175.708 0.300 1 9 9 9 ARG CA C 56.107 0.300 1 10 9 9 ARG CB C 30.915 0.300 1 11 9 9 ARG CD C 43.392 0.300 1 12 9 9 ARG CG C 26.869 0.300 1 13 10 10 ASP H H 8.337 0.030 1 14 10 10 ASP HA H 4.509 0.030 1 15 10 10 ASP HB2 H 2.563 0.030 2 16 10 10 ASP HB3 H 2.710 0.030 2 17 10 10 ASP C C 176.952 0.300 1 18 10 10 ASP CA C 54.452 0.300 1 19 10 10 ASP CB C 41.605 0.300 1 20 10 10 ASP N N 122.324 0.300 1 21 11 11 ILE H H 8.143 0.030 1 22 11 11 ILE HA H 4.020 0.030 1 23 11 11 ILE HB H 1.854 0.030 1 24 11 11 ILE HD1 H 0.799 0.030 1 25 11 11 ILE HG12 H 1.159 0.030 2 26 11 11 ILE HG13 H 1.339 0.030 2 27 11 11 ILE HG2 H 0.813 0.030 1 28 11 11 ILE C C 176.687 0.300 1 29 11 11 ILE CA C 62.149 0.300 1 30 11 11 ILE CB C 38.447 0.300 1 31 11 11 ILE CD1 C 13.500 0.300 1 32 11 11 ILE CG1 C 27.501 0.300 1 33 11 11 ILE CG2 C 17.661 0.300 1 34 11 11 ILE N N 123.143 0.300 1 35 12 12 ARG H H 8.336 0.030 1 36 12 12 ARG HA H 3.950 0.030 1 37 12 12 ARG HB2 H 1.221 0.030 2 38 12 12 ARG HB3 H 1.373 0.030 2 39 12 12 ARG HD2 H 2.916 0.030 2 40 12 12 ARG HD3 H 2.860 0.030 2 41 12 12 ARG HG2 H 1.123 0.030 1 42 12 12 ARG HG3 H 1.123 0.030 1 43 12 12 ARG C C 176.619 0.300 1 44 12 12 ARG CA C 57.418 0.300 1 45 12 12 ARG CB C 30.124 0.300 1 46 12 12 ARG CD C 43.322 0.300 1 47 12 12 ARG CG C 26.535 0.300 1 48 12 12 ARG N N 123.002 0.300 1 49 13 13 PHE H H 7.769 0.030 1 50 13 13 PHE HA H 4.503 0.030 1 51 13 13 PHE HB2 H 2.418 0.030 2 52 13 13 PHE HB3 H 2.806 0.030 2 53 13 13 PHE HD1 H 6.618 0.030 1 54 13 13 PHE HD2 H 6.618 0.030 1 55 13 13 PHE HE1 H 7.097 0.030 1 56 13 13 PHE HE2 H 7.097 0.030 1 57 13 13 PHE C C 176.058 0.300 1 58 13 13 PHE CA C 56.841 0.300 1 59 13 13 PHE CB C 38.918 0.300 1 60 13 13 PHE CD1 C 131.269 0.300 1 61 13 13 PHE CD2 C 131.269 0.300 1 62 13 13 PHE CE1 C 130.911 0.300 1 63 13 13 PHE CE2 C 130.911 0.300 1 64 13 13 PHE N N 117.507 0.300 1 65 14 14 ALA H H 7.763 0.030 1 66 14 14 ALA HA H 4.153 0.030 1 67 14 14 ALA HB H 1.368 0.030 1 68 14 14 ALA C C 177.773 0.300 1 69 14 14 ALA CA C 53.831 0.300 1 70 14 14 ALA CB C 19.348 0.300 1 71 14 14 ALA N N 123.624 0.300 1 72 15 15 ASN H H 8.718 0.030 1 73 15 15 ASN HA H 4.802 0.030 1 74 15 15 ASN HB2 H 2.727 0.030 2 75 15 15 ASN HB3 H 2.893 0.030 2 76 15 15 ASN HD21 H 7.596 0.030 2 77 15 15 ASN HD22 H 6.919 0.030 2 78 15 15 ASN C C 174.715 0.300 1 79 15 15 ASN CA C 53.031 0.300 1 80 15 15 ASN CB C 38.902 0.300 1 81 15 15 ASN N N 115.753 0.300 1 82 15 15 ASN ND2 N 113.049 0.300 1 83 16 16 HIS H H 7.929 0.030 1 84 16 16 HIS HA H 4.779 0.030 1 85 16 16 HIS HB2 H 3.031 0.030 2 86 16 16 HIS HB3 H 3.097 0.030 2 87 16 16 HIS HD2 H 6.701 0.030 1 88 16 16 HIS HE1 H 7.848 0.030 1 89 16 16 HIS C C 175.252 0.300 1 90 16 16 HIS CA C 56.687 0.300 1 91 16 16 HIS CB C 31.619 0.300 1 92 16 16 HIS CD2 C 119.931 0.300 1 93 16 16 HIS CE1 C 138.706 0.300 1 94 16 16 HIS N N 118.751 0.300 1 95 17 17 GLU H H 9.038 0.030 1 96 17 17 GLU HA H 4.656 0.030 1 97 17 17 GLU HB2 H 2.127 0.030 2 98 17 17 GLU HB3 H 1.941 0.030 2 99 17 17 GLU HG2 H 2.300 0.030 1 100 17 17 GLU HG3 H 2.300 0.030 1 101 17 17 GLU C C 175.921 0.300 1 102 17 17 GLU CA C 55.624 0.300 1 103 17 17 GLU CB C 32.110 0.300 1 104 17 17 GLU CG C 36.248 0.300 1 105 17 17 GLU N N 121.086 0.300 1 106 18 18 THR H H 8.683 0.030 1 107 18 18 THR HA H 4.904 0.030 1 108 18 18 THR HB H 3.942 0.030 1 109 18 18 THR HG2 H 0.983 0.030 1 110 18 18 THR C C 173.420 0.300 1 111 18 18 THR CA C 62.479 0.300 1 112 18 18 THR CB C 69.492 0.300 1 113 18 18 THR CG2 C 22.504 0.300 1 114 18 18 THR N N 117.806 0.300 1 115 19 19 LEU H H 9.509 0.030 1 116 19 19 LEU HA H 5.020 0.030 1 117 19 19 LEU HB2 H 1.553 0.030 2 118 19 19 LEU HB3 H 1.390 0.030 2 119 19 19 LEU HD1 H 0.717 0.030 1 120 19 19 LEU HD2 H 0.768 0.030 1 121 19 19 LEU HG H 1.629 0.030 1 122 19 19 LEU C C 175.239 0.300 1 123 19 19 LEU CA C 53.171 0.300 1 124 19 19 LEU CB C 43.618 0.300 1 125 19 19 LEU CD1 C 25.614 0.300 2 126 19 19 LEU CD2 C 23.176 0.300 2 127 19 19 LEU CG C 27.348 0.300 1 128 19 19 LEU N N 127.508 0.300 1 129 20 20 GLN H H 9.152 0.030 1 130 20 20 GLN HA H 4.789 0.030 1 131 20 20 GLN HB2 H 1.570 0.030 2 132 20 20 GLN HB3 H 1.718 0.030 2 133 20 20 GLN HE21 H 6.757 0.030 2 134 20 20 GLN HE22 H 6.660 0.030 2 135 20 20 GLN HG2 H 1.797 0.030 2 136 20 20 GLN HG3 H 1.554 0.030 2 137 20 20 GLN C C 175.180 0.300 1 138 20 20 GLN CA C 54.064 0.300 1 139 20 20 GLN CB C 31.797 0.300 1 140 20 20 GLN CG C 33.547 0.300 1 141 20 20 GLN N N 121.391 0.300 1 142 20 20 GLN NE2 N 111.340 0.300 1 143 21 21 VAL H H 8.294 0.030 1 144 21 21 VAL HA H 3.907 0.030 1 145 21 21 VAL HB H 1.971 0.030 1 146 21 21 VAL HG1 H 0.720 0.030 1 147 21 21 VAL HG2 H 0.888 0.030 1 148 21 21 VAL C C 177.012 0.300 1 149 21 21 VAL CA C 63.914 0.300 1 150 21 21 VAL CB C 32.221 0.300 1 151 21 21 VAL CG1 C 24.647 0.300 2 152 21 21 VAL CG2 C 22.727 0.300 2 153 21 21 VAL N N 123.995 0.300 1 154 22 22 ILE H H 8.637 0.030 1 155 22 22 ILE HA H 4.209 0.030 1 156 22 22 ILE HB H 1.397 0.030 1 157 22 22 ILE HD1 H 0.474 0.030 1 158 22 22 ILE HG12 H 0.634 0.030 2 159 22 22 ILE HG13 H 0.842 0.030 2 160 22 22 ILE HG2 H 0.306 0.030 1 161 22 22 ILE C C 174.480 0.300 1 162 22 22 ILE CA C 61.110 0.300 1 163 22 22 ILE CB C 39.113 0.300 1 164 22 22 ILE CD1 C 12.339 0.300 1 165 22 22 ILE CG1 C 26.245 0.300 1 166 22 22 ILE CG2 C 17.800 0.300 1 167 22 22 ILE N N 124.939 0.300 1 168 23 23 TYR H H 7.391 0.030 1 169 23 23 TYR HA H 5.012 0.030 1 170 23 23 TYR HB2 H 2.314 0.030 2 171 23 23 TYR HB3 H 2.895 0.030 2 172 23 23 TYR HD1 H 6.853 0.030 1 173 23 23 TYR HD2 H 6.853 0.030 1 174 23 23 TYR HE1 H 6.687 0.030 1 175 23 23 TYR HE2 H 6.687 0.030 1 176 23 23 TYR C C 171.169 0.300 1 177 23 23 TYR CA C 54.594 0.300 1 178 23 23 TYR CB C 40.860 0.300 1 179 23 23 TYR CD1 C 133.194 0.300 1 180 23 23 TYR CD2 C 133.194 0.300 1 181 23 23 TYR CE1 C 118.091 0.300 1 182 23 23 TYR CE2 C 118.091 0.300 1 183 23 23 TYR N N 120.755 0.300 1 184 24 24 PRO HA H 4.507 0.030 1 185 24 24 PRO HB2 H 2.108 0.030 1 186 24 24 PRO HB3 H 2.108 0.030 1 187 24 24 PRO HD2 H 3.624 0.030 1 188 24 24 PRO HD3 H 3.624 0.030 1 189 24 24 PRO HG2 H 2.015 0.030 2 190 24 24 PRO HG3 H 2.111 0.030 2 191 24 24 PRO C C 176.204 0.300 1 192 24 24 PRO CA C 61.755 0.300 1 193 24 24 PRO CB C 32.380 0.300 1 194 24 24 PRO CD C 49.942 0.300 1 195 24 24 PRO CG C 26.926 0.300 1 196 25 25 TYR H H 8.463 0.030 1 197 25 25 TYR HA H 4.738 0.030 1 198 25 25 TYR HB2 H 2.518 0.030 2 199 25 25 TYR HB3 H 2.887 0.030 2 200 25 25 TYR HD1 H 7.054 0.030 1 201 25 25 TYR HD2 H 7.054 0.030 1 202 25 25 TYR HE1 H 6.885 0.030 1 203 25 25 TYR HE2 H 6.885 0.030 1 204 25 25 TYR C C 173.978 0.300 1 205 25 25 TYR CA C 58.182 0.300 1 206 25 25 TYR CB C 42.656 0.300 1 207 25 25 TYR CD1 C 132.719 0.300 1 208 25 25 TYR CD2 C 132.719 0.300 1 209 25 25 TYR CE1 C 117.737 0.300 1 210 25 25 TYR CE2 C 117.737 0.300 1 211 25 25 TYR N N 119.610 0.300 1 212 26 26 THR H H 7.751 0.030 1 213 26 26 THR HA H 4.495 0.030 1 214 26 26 THR HB H 3.675 0.030 1 215 26 26 THR HG2 H 1.094 0.030 1 216 26 26 THR C C 170.871 0.300 1 217 26 26 THR CA C 58.313 0.300 1 218 26 26 THR CB C 70.142 0.300 1 219 26 26 THR CG2 C 21.112 0.300 1 220 26 26 THR N N 126.278 0.300 1 221 27 27 PRO HA H 4.339 0.030 1 222 27 27 PRO HB2 H 2.275 0.030 2 223 27 27 PRO HB3 H 1.952 0.030 2 224 27 27 PRO HD2 H 3.687 0.030 2 225 27 27 PRO HD3 H 3.744 0.030 2 226 27 27 PRO HG2 H 2.073 0.030 2 227 27 27 PRO HG3 H 1.787 0.030 2 228 27 27 PRO C C 177.237 0.300 1 229 27 27 PRO CA C 62.996 0.300 1 230 27 27 PRO CB C 33.804 0.300 1 231 27 27 PRO CD C 51.036 0.300 1 232 27 27 PRO CG C 27.625 0.300 1 233 28 28 GLN H H 9.081 0.030 1 234 28 28 GLN HA H 4.230 0.030 1 235 28 28 GLN HB2 H 2.266 0.030 2 236 28 28 GLN HB3 H 2.060 0.030 2 237 28 28 GLN HE21 H 7.617 0.030 2 238 28 28 GLN HE22 H 6.870 0.030 2 239 28 28 GLN HG2 H 2.373 0.030 2 240 28 28 GLN HG3 H 2.571 0.030 2 241 28 28 GLN C C 175.207 0.300 1 242 28 28 GLN CA C 55.207 0.300 1 243 28 28 GLN CB C 30.303 0.300 1 244 28 28 GLN CG C 34.375 0.300 1 245 28 28 GLN N N 120.530 0.300 1 246 28 28 GLN NE2 N 113.801 0.300 1 247 29 29 ASN H H 7.392 0.030 1 248 29 29 ASN HA H 4.740 0.030 1 249 29 29 ASN HB2 H 2.696 0.030 2 250 29 29 ASN HB3 H 2.841 0.030 2 251 29 29 ASN HD21 H 7.463 0.030 2 252 29 29 ASN HD22 H 6.553 0.030 2 253 29 29 ASN C C 175.563 0.300 1 254 29 29 ASN CA C 52.075 0.300 1 255 29 29 ASN CB C 41.602 0.300 1 256 29 29 ASN N N 113.104 0.300 1 257 29 29 ASN ND2 N 115.064 0.300 1 258 30 30 ASP H H 8.599 0.030 1 259 30 30 ASP HA H 4.506 0.030 1 260 30 30 ASP HB2 H 2.788 0.030 2 261 30 30 ASP HB3 H 2.984 0.030 2 262 30 30 ASP C C 175.863 0.300 1 263 30 30 ASP CA C 56.472 0.300 1 264 30 30 ASP CB C 40.135 0.300 1 265 30 30 ASP N N 118.163 0.300 1 266 31 31 ASP H H 8.391 0.030 1 267 31 31 ASP HA H 4.753 0.030 1 268 31 31 ASP HB2 H 2.878 0.030 2 269 31 31 ASP HB3 H 2.695 0.030 2 270 31 31 ASP C C 176.433 0.300 1 271 31 31 ASP CA C 53.794 0.300 1 272 31 31 ASP CB C 40.550 0.300 1 273 31 31 ASP N N 116.978 0.300 1 274 32 32 GLU H H 7.407 0.030 1 275 32 32 GLU HA H 5.195 0.030 1 276 32 32 GLU HB2 H 2.409 0.030 2 277 32 32 GLU HB3 H 2.210 0.030 2 278 32 32 GLU HG2 H 2.449 0.030 2 279 32 32 GLU HG3 H 2.146 0.030 2 280 32 32 GLU C C 174.959 0.300 1 281 32 32 GLU CA C 54.946 0.300 1 282 32 32 GLU CB C 32.833 0.300 1 283 32 32 GLU CG C 36.259 0.300 1 284 32 32 GLU N N 119.849 0.300 1 285 33 33 LEU H H 8.702 0.030 1 286 33 33 LEU HA H 4.320 0.030 1 287 33 33 LEU HB2 H 1.463 0.030 2 288 33 33 LEU HB3 H 0.705 0.030 2 289 33 33 LEU HD1 H 0.616 0.030 1 290 33 33 LEU HD2 H 0.537 0.030 1 291 33 33 LEU C C 174.977 0.300 1 292 33 33 LEU CA C 53.231 0.300 1 293 33 33 LEU CB C 45.628 0.300 1 294 33 33 LEU CD1 C 24.491 0.300 2 295 33 33 LEU CD2 C 25.456 0.300 2 296 33 33 LEU CG C 27.255 0.300 1 297 33 33 LEU N N 124.347 0.300 1 298 34 34 GLU H H 7.976 0.030 1 299 34 34 GLU HA H 4.366 0.030 1 300 34 34 GLU HB2 H 1.805 0.030 2 301 34 34 GLU HB3 H 1.968 0.030 2 302 34 34 GLU HG2 H 2.526 0.030 2 303 34 34 GLU HG3 H 1.954 0.030 2 304 34 34 GLU C C 176.243 0.300 1 305 34 34 GLU CA C 56.336 0.300 1 306 34 34 GLU CB C 29.756 0.300 1 307 34 34 GLU CG C 35.880 0.300 1 308 34 34 GLU N N 121.527 0.300 1 309 35 35 LEU H H 8.774 0.030 1 310 35 35 LEU HA H 5.003 0.030 1 311 35 35 LEU HB2 H 2.194 0.030 2 312 35 35 LEU HB3 H 1.602 0.030 2 313 35 35 LEU HD1 H 0.725 0.030 1 314 35 35 LEU HD2 H 0.875 0.030 1 315 35 35 LEU HG H 1.985 0.030 1 316 35 35 LEU C C 176.416 0.300 1 317 35 35 LEU CA C 52.705 0.300 1 318 35 35 LEU CB C 41.739 0.300 1 319 35 35 LEU CD1 C 22.599 0.300 2 320 35 35 LEU CD2 C 26.733 0.300 2 321 35 35 LEU CG C 26.020 0.300 1 322 35 35 LEU N N 126.652 0.300 1 323 36 36 VAL H H 9.110 0.030 1 324 36 36 VAL HA H 4.435 0.030 1 325 36 36 VAL HB H 1.974 0.030 1 326 36 36 VAL HG1 H 0.901 0.030 1 327 36 36 VAL HG2 H 0.849 0.030 1 328 36 36 VAL C C 176.474 0.300 1 329 36 36 VAL CA C 58.680 0.300 1 330 36 36 VAL CB C 34.254 0.300 1 331 36 36 VAL CG1 C 20.171 0.300 2 332 36 36 VAL CG2 C 20.810 0.300 2 333 36 36 VAL N N 128.524 0.300 1 334 37 37 PRO HA H 3.560 0.030 1 335 37 37 PRO HB2 H 1.983 0.030 2 336 37 37 PRO HB3 H 1.782 0.030 2 337 37 37 PRO HD2 H 3.672 0.030 2 338 37 37 PRO HD3 H 3.536 0.030 2 339 37 37 PRO HG2 H 2.193 0.030 2 340 37 37 PRO HG3 H 1.299 0.030 2 341 37 37 PRO C C 176.164 0.300 1 342 37 37 PRO CA C 64.214 0.300 1 343 37 37 PRO CB C 31.485 0.300 1 344 37 37 PRO CD C 51.020 0.300 1 345 37 37 PRO CG C 28.025 0.300 1 346 38 38 GLY H H 8.345 0.030 1 347 38 38 GLY HA2 H 3.343 0.030 2 348 38 38 GLY HA3 H 4.270 0.030 2 349 38 38 GLY C C 174.245 0.300 1 350 38 38 GLY CA C 44.635 0.300 1 351 38 38 GLY N N 113.124 0.300 1 352 39 39 ASP H H 7.932 0.030 1 353 39 39 ASP HA H 4.642 0.030 1 354 39 39 ASP HB2 H 2.597 0.030 2 355 39 39 ASP HB3 H 2.843 0.030 2 356 39 39 ASP C C 174.779 0.300 1 357 39 39 ASP CA C 53.547 0.300 1 358 39 39 ASP CB C 41.631 0.300 1 359 39 39 ASP N N 118.995 0.300 1 360 40 40 PHE H H 8.323 0.030 1 361 40 40 PHE HA H 5.324 0.030 1 362 40 40 PHE HB2 H 2.547 0.030 1 363 40 40 PHE HB3 H 2.547 0.030 1 364 40 40 PHE HD1 H 7.057 0.030 1 365 40 40 PHE HD2 H 7.057 0.030 1 366 40 40 PHE HE1 H 7.191 0.030 1 367 40 40 PHE HE2 H 7.191 0.030 1 368 40 40 PHE C C 173.171 0.300 1 369 40 40 PHE CA C 56.430 0.300 1 370 40 40 PHE CB C 41.892 0.300 1 371 40 40 PHE CD1 C 131.402 0.300 1 372 40 40 PHE CD2 C 131.402 0.300 1 373 40 40 PHE CE1 C 131.269 0.300 1 374 40 40 PHE CE2 C 131.269 0.300 1 375 40 40 PHE N N 119.472 0.300 1 376 41 41 ILE H H 8.981 0.030 1 377 41 41 ILE HA H 4.714 0.030 1 378 41 41 ILE HB H 1.671 0.030 1 379 41 41 ILE HD1 H 0.512 0.030 1 380 41 41 ILE HG12 H 0.927 0.030 2 381 41 41 ILE HG13 H 1.246 0.030 2 382 41 41 ILE HG2 H 0.538 0.030 1 383 41 41 ILE C C 175.219 0.300 1 384 41 41 ILE CA C 55.934 0.300 1 385 41 41 ILE CB C 39.560 0.300 1 386 41 41 ILE CD1 C 9.316 0.300 1 387 41 41 ILE CG1 C 26.968 0.300 1 388 41 41 ILE CG2 C 17.168 0.300 1 389 41 41 ILE N N 120.753 0.300 1 390 42 42 PHE H H 9.194 0.030 1 391 42 42 PHE HA H 5.441 0.030 1 392 42 42 PHE HB2 H 2.501 0.030 2 393 42 42 PHE HB3 H 2.795 0.030 2 394 42 42 PHE HD1 H 6.736 0.030 1 395 42 42 PHE HD2 H 6.736 0.030 1 396 42 42 PHE HE1 H 6.978 0.030 1 397 42 42 PHE HE2 H 6.978 0.030 1 398 42 42 PHE C C 175.612 0.300 1 399 42 42 PHE CA C 55.698 0.300 1 400 42 42 PHE CB C 40.947 0.300 1 401 42 42 PHE CD1 C 131.135 0.300 1 402 42 42 PHE CD2 C 131.135 0.300 1 403 42 42 PHE CE1 C 131.086 0.300 1 404 42 42 PHE CE2 C 131.086 0.300 1 405 42 42 PHE N N 125.373 0.300 1 406 43 43 MET H H 9.092 0.030 1 407 43 43 MET HA H 5.084 0.030 1 408 43 43 MET HB2 H 1.775 0.030 2 409 43 43 MET HB3 H 1.949 0.030 2 410 43 43 MET HE H 1.958 0.030 1 411 43 43 MET HG2 H 2.314 0.030 2 412 43 43 MET HG3 H 2.561 0.030 2 413 43 43 MET C C 173.892 0.300 1 414 43 43 MET CA C 54.198 0.300 1 415 43 43 MET CB C 35.770 0.300 1 416 43 43 MET CE C 17.625 0.300 1 417 43 43 MET CG C 32.226 0.300 1 418 43 43 MET N N 124.362 0.300 1 419 44 44 SER H H 9.678 0.030 1 420 44 44 SER HA H 5.106 0.030 1 421 44 44 SER HB2 H 3.219 0.030 2 422 44 44 SER HB3 H 3.551 0.030 2 423 44 44 SER C C 175.708 0.300 1 424 44 44 SER CA C 53.615 0.300 1 425 44 44 SER CB C 64.227 0.300 1 426 44 44 SER N N 121.062 0.300 1 427 45 45 PRO HA H 4.372 0.030 1 428 45 45 PRO HB2 H 2.402 0.030 2 429 45 45 PRO HB3 H 1.993 0.030 2 430 45 45 PRO HD2 H 3.949 0.030 1 431 45 45 PRO HD3 H 3.949 0.030 1 432 45 45 PRO HG2 H 1.984 0.030 2 433 45 45 PRO HG3 H 2.114 0.030 2 434 45 45 PRO C C 177.982 0.300 1 435 45 45 PRO CA C 64.977 0.300 1 436 45 45 PRO CB C 32.480 0.300 1 437 45 45 PRO CD C 51.851 0.300 1 438 45 45 PRO CG C 27.599 0.300 1 439 46 46 MET H H 8.001 0.030 1 440 46 46 MET HA H 4.398 0.030 1 441 46 46 MET HB2 H 1.942 0.030 2 442 46 46 MET HB3 H 2.173 0.030 2 443 46 46 MET HE H 2.062 0.030 1 444 46 46 MET HG2 H 2.547 0.030 2 445 46 46 MET HG3 H 2.601 0.030 2 446 46 46 MET C C 176.875 0.300 1 447 46 46 MET CA C 56.669 0.300 1 448 46 46 MET CB C 32.240 0.300 1 449 46 46 MET CE C 16.979 0.300 1 450 46 46 MET CG C 32.402 0.300 1 451 46 46 MET N N 115.532 0.300 1 452 47 47 GLU H H 7.634 0.030 1 453 47 47 GLU HA H 4.493 0.030 1 454 47 47 GLU HB2 H 2.106 0.030 2 455 47 47 GLU HB3 H 2.392 0.030 2 456 47 47 GLU HG2 H 2.239 0.030 1 457 47 47 GLU HG3 H 2.239 0.030 1 458 47 47 GLU C C 176.252 0.300 1 459 47 47 GLU CA C 55.856 0.300 1 460 47 47 GLU CB C 29.967 0.300 1 461 47 47 GLU CG C 36.598 0.300 1 462 47 47 GLU N N 117.669 0.300 1 463 48 48 GLN H H 7.611 0.030 1 464 48 48 GLN HA H 4.557 0.030 1 465 48 48 GLN HB2 H 2.533 0.030 2 466 48 48 GLN HB3 H 1.974 0.030 2 467 48 48 GLN HG2 H 2.501 0.030 2 468 48 48 GLN HG3 H 2.671 0.030 2 469 48 48 GLN C C 177.007 0.300 1 470 48 48 GLN CA C 54.138 0.300 1 471 48 48 GLN CB C 27.730 0.300 1 472 48 48 GLN CG C 33.000 0.300 1 473 48 48 GLN N N 116.091 0.300 1 474 49 49 THR H H 7.782 0.030 1 475 49 49 THR HA H 4.141 0.030 1 476 49 49 THR HB H 4.178 0.030 1 477 49 49 THR HG2 H 1.181 0.030 1 478 49 49 THR C C 175.230 0.300 1 479 49 49 THR CA C 63.739 0.300 1 480 49 49 THR CB C 69.211 0.300 1 481 49 49 THR CG2 C 21.750 0.300 1 482 49 49 THR N N 113.571 0.300 1 483 50 50 SER H H 8.483 0.030 1 484 50 50 SER HA H 4.545 0.030 1 485 50 50 SER HB2 H 3.877 0.030 2 486 50 50 SER HB3 H 3.741 0.030 2 487 50 50 SER C C 174.578 0.300 1 488 50 50 SER CA C 57.966 0.300 1 489 50 50 SER CB C 64.372 0.300 1 490 51 51 THR H H 7.652 0.030 1 491 51 51 THR HA H 4.269 0.030 1 492 51 51 THR HB H 4.316 0.030 1 493 51 51 THR HG2 H 1.266 0.030 1 494 51 51 THR C C 174.721 0.300 1 495 51 51 THR CA C 61.464 0.300 1 496 51 51 THR CB C 70.269 0.300 1 497 51 51 THR CG2 C 22.695 0.300 1 498 51 51 THR N N 113.725 0.300 1 499 52 52 SER H H 8.367 0.030 1 500 52 52 SER HA H 4.548 0.030 1 501 52 52 SER HB2 H 3.855 0.030 1 502 52 52 SER HB3 H 3.855 0.030 1 503 52 52 SER C C 173.803 0.300 1 504 52 52 SER CA C 57.974 0.300 1 505 52 52 SER CB C 63.929 0.300 1 506 52 52 SER N N 118.283 0.300 1 507 53 53 GLU H H 8.614 0.030 1 508 53 53 GLU HA H 4.172 0.030 1 509 53 53 GLU HB2 H 2.035 0.030 1 510 53 53 GLU HB3 H 2.035 0.030 1 511 53 53 GLU HG2 H 2.299 0.030 1 512 53 53 GLU HG3 H 2.299 0.030 1 513 53 53 GLU C C 177.661 0.300 1 514 53 53 GLU CA C 58.405 0.300 1 515 53 53 GLU CB C 29.594 0.300 1 516 53 53 GLU CG C 36.232 0.300 1 517 53 53 GLU N N 122.938 0.300 1 518 54 54 GLY H H 8.906 0.030 1 519 54 54 GLY HA2 H 3.644 0.030 2 520 54 54 GLY HA3 H 4.239 0.030 2 521 54 54 GLY C C 174.133 0.300 1 522 54 54 GLY CA C 45.171 0.300 1 523 54 54 GLY N N 113.119 0.300 1 524 55 55 TRP H H 8.172 0.030 1 525 55 55 TRP HA H 5.090 0.030 1 526 55 55 TRP HB2 H 3.022 0.030 2 527 55 55 TRP HB3 H 3.074 0.030 2 528 55 55 TRP HD1 H 7.032 0.030 1 529 55 55 TRP HE1 H 10.044 0.030 1 530 55 55 TRP HE3 H 7.203 0.030 1 531 55 55 TRP HH2 H 7.158 0.030 1 532 55 55 TRP HZ2 H 7.351 0.030 1 533 55 55 TRP HZ3 H 6.519 0.030 1 534 55 55 TRP C C 174.719 0.300 1 535 55 55 TRP CA C 56.699 0.300 1 536 55 55 TRP CB C 31.838 0.300 1 537 55 55 TRP CD1 C 127.227 0.300 1 538 55 55 TRP CE3 C 120.082 0.300 1 539 55 55 TRP CH2 C 125.119 0.300 1 540 55 55 TRP CZ2 C 114.362 0.300 1 541 55 55 TRP CZ3 C 120.155 0.300 1 542 55 55 TRP N N 122.218 0.300 1 543 55 55 TRP NE1 N 129.639 0.300 1 544 56 56 ILE H H 9.209 0.030 1 545 56 56 ILE HA H 4.608 0.030 1 546 56 56 ILE HB H 1.572 0.030 1 547 56 56 ILE HD1 H 0.690 0.030 1 548 56 56 ILE HG12 H 0.906 0.030 2 549 56 56 ILE HG13 H 1.283 0.030 2 550 56 56 ILE HG2 H 0.772 0.030 1 551 56 56 ILE C C 173.543 0.300 1 552 56 56 ILE CA C 59.365 0.300 1 553 56 56 ILE CB C 42.977 0.300 1 554 56 56 ILE CD1 C 14.563 0.300 1 555 56 56 ILE CG1 C 26.969 0.300 1 556 56 56 ILE CG2 C 18.000 0.300 1 557 56 56 ILE N N 118.490 0.300 1 558 57 57 TYR H H 9.445 0.030 1 559 57 57 TYR HA H 5.170 0.030 1 560 57 57 TYR HB2 H 2.980 0.030 2 561 57 57 TYR HB3 H 2.786 0.030 2 562 57 57 TYR HD1 H 6.935 0.030 1 563 57 57 TYR HD2 H 6.935 0.030 1 564 57 57 TYR HE1 H 6.790 0.030 1 565 57 57 TYR HE2 H 6.790 0.030 1 566 57 57 TYR C C 176.206 0.300 1 567 57 57 TYR CA C 57.129 0.300 1 568 57 57 TYR CB C 40.060 0.300 1 569 57 57 TYR CD1 C 133.110 0.300 1 570 57 57 TYR CD2 C 133.110 0.300 1 571 57 57 TYR CE1 C 117.876 0.300 1 572 57 57 TYR CE2 C 117.876 0.300 1 573 57 57 TYR N N 125.397 0.300 1 574 58 58 GLY H H 8.432 0.030 1 575 58 58 GLY HA2 H 4.735 0.030 2 576 58 58 GLY HA3 H 3.312 0.030 2 577 58 58 GLY C C 170.157 0.300 1 578 58 58 GLY CA C 44.860 0.300 1 579 58 58 GLY N N 116.101 0.300 1 580 59 59 THR H H 8.181 0.030 1 581 59 59 THR HA H 4.999 0.030 1 582 59 59 THR HB H 3.530 0.030 1 583 59 59 THR HG2 H 0.989 0.030 1 584 59 59 THR C C 173.870 0.300 1 585 59 59 THR CA C 61.202 0.300 1 586 59 59 THR CB C 72.522 0.300 1 587 59 59 THR CG2 C 20.789 0.300 1 588 59 59 THR N N 113.445 0.300 1 589 60 60 SER H H 8.625 0.030 1 590 60 60 SER HA H 4.676 0.030 1 591 60 60 SER HB2 H 4.012 0.030 2 592 60 60 SER HB3 H 3.859 0.030 2 593 60 60 SER C C 177.084 0.300 1 594 60 60 SER CA C 57.627 0.300 1 595 60 60 SER CB C 63.471 0.300 1 596 60 60 SER N N 120.031 0.300 1 597 61 61 LEU H H 9.274 0.030 1 598 61 61 LEU HA H 4.158 0.030 1 599 61 61 LEU HB2 H 1.836 0.030 2 600 61 61 LEU HB3 H 1.495 0.030 2 601 61 61 LEU HD1 H 0.806 0.030 1 602 61 61 LEU HD2 H 0.823 0.030 1 603 61 61 LEU HG H 1.565 0.030 1 604 61 61 LEU C C 178.358 0.300 1 605 61 61 LEU CA C 57.831 0.300 1 606 61 61 LEU CB C 42.469 0.300 1 607 61 61 LEU CD1 C 25.612 0.300 2 608 61 61 LEU CD2 C 23.973 0.300 2 609 61 61 LEU CG C 27.809 0.300 1 610 61 61 LEU N N 132.174 0.300 1 611 62 62 THR H H 8.820 0.030 1 612 62 62 THR HA H 4.000 0.030 1 613 62 62 THR HB H 4.105 0.030 1 614 62 62 THR HG2 H 1.175 0.030 1 615 62 62 THR C C 176.636 0.300 1 616 62 62 THR CA C 67.080 0.300 1 617 62 62 THR CB C 69.076 0.300 1 618 62 62 THR CG2 C 21.191 0.300 1 619 62 62 THR N N 115.652 0.300 1 620 63 63 THR H H 8.567 0.030 1 621 63 63 THR HA H 4.465 0.030 1 622 63 63 THR HB H 4.533 0.030 1 623 63 63 THR HG2 H 1.245 0.030 1 624 63 63 THR C C 176.800 0.300 1 625 63 63 THR CA C 62.035 0.300 1 626 63 63 THR CB C 71.097 0.300 1 627 63 63 THR CG2 C 21.209 0.300 1 628 63 63 THR N N 108.699 0.300 1 629 64 64 GLY H H 8.043 0.030 1 630 64 64 GLY HA2 H 3.850 0.030 2 631 64 64 GLY HA3 H 4.203 0.030 2 632 64 64 GLY C C 173.969 0.300 1 633 64 64 GLY CA C 45.849 0.300 1 634 64 64 GLY N N 111.163 0.300 1 635 65 65 CYS H H 7.946 0.030 1 636 65 65 CYS HA H 4.513 0.030 1 637 65 65 CYS HB2 H 3.059 0.030 2 638 65 65 CYS HB3 H 2.716 0.030 2 639 65 65 CYS C C 173.070 0.300 1 640 65 65 CYS CA C 59.802 0.300 1 641 65 65 CYS CB C 28.835 0.300 1 642 65 65 CYS N N 119.468 0.300 1 643 66 66 SER H H 8.605 0.030 1 644 66 66 SER HA H 5.739 0.030 1 645 66 66 SER HB2 H 3.557 0.030 2 646 66 66 SER HB3 H 3.608 0.030 2 647 66 66 SER C C 173.528 0.300 1 648 66 66 SER CA C 57.015 0.300 1 649 66 66 SER CB C 65.897 0.300 1 650 66 66 SER N N 115.696 0.300 1 651 67 67 GLY H H 8.393 0.030 1 652 67 67 GLY HA2 H 3.810 0.030 2 653 67 67 GLY HA3 H 4.082 0.030 2 654 67 67 GLY C C 170.123 0.300 1 655 67 67 GLY CA C 45.278 0.300 1 656 67 67 GLY N N 108.919 0.300 1 657 68 68 LEU H H 8.658 0.030 1 658 68 68 LEU HA H 5.350 0.030 1 659 68 68 LEU HB2 H 1.679 0.030 2 660 68 68 LEU HB3 H 1.564 0.030 2 661 68 68 LEU HD1 H 0.715 0.030 1 662 68 68 LEU HD2 H 0.974 0.030 1 663 68 68 LEU HG H 1.844 0.030 1 664 68 68 LEU C C 177.076 0.300 1 665 68 68 LEU CA C 54.381 0.300 1 666 68 68 LEU CB C 44.848 0.300 1 667 68 68 LEU CD1 C 25.604 0.300 2 668 68 68 LEU CD2 C 23.956 0.300 2 669 68 68 LEU CG C 27.335 0.300 1 670 68 68 LEU N N 119.237 0.300 1 671 69 69 LEU H H 9.810 0.030 1 672 69 69 LEU HA H 5.026 0.030 1 673 69 69 LEU HB2 H 1.467 0.030 2 674 69 69 LEU HB3 H 1.662 0.030 2 675 69 69 LEU HD1 H 0.554 0.030 1 676 69 69 LEU HD2 H 0.701 0.030 1 677 69 69 LEU HG H 1.997 0.030 1 678 69 69 LEU C C 172.605 0.300 1 679 69 69 LEU CA C 52.397 0.300 1 680 69 69 LEU CB C 42.131 0.300 1 681 69 69 LEU CD1 C 28.183 0.300 2 682 69 69 LEU CD2 C 28.853 0.300 2 683 69 69 LEU CG C 24.405 0.300 1 684 69 69 LEU N N 117.912 0.300 1 685 70 70 PRO HA H 3.450 0.030 1 686 70 70 PRO HB2 H 1.210 0.030 2 687 70 70 PRO HB3 H 0.633 0.030 2 688 70 70 PRO HD2 H 2.504 0.030 1 689 70 70 PRO HD3 H 2.504 0.030 1 690 70 70 PRO HG2 H 0.516 0.030 2 691 70 70 PRO HG3 H -0.123 0.030 2 692 70 70 PRO CA C 60.965 0.300 1 693 70 70 PRO CB C 30.240 0.300 1 694 70 70 PRO CD C 49.768 0.300 1 695 70 70 PRO CG C 26.310 0.300 1 696 71 71 GLU H H 7.898 0.030 1 697 71 71 GLU HA H 3.587 0.030 1 698 71 71 GLU HB2 H 1.756 0.030 2 699 71 71 GLU HB3 H 1.648 0.030 2 700 71 71 GLU HG2 H 2.096 0.030 2 701 71 71 GLU HG3 H 1.953 0.030 2 702 71 71 GLU C C 176.395 0.300 1 703 71 71 GLU CA C 58.382 0.300 1 704 71 71 GLU CB C 30.053 0.300 1 705 71 71 GLU CG C 35.607 0.300 1 706 71 71 GLU N N 122.964 0.300 1 707 72 72 ASN H H 8.464 0.030 1 708 72 72 ASN HA H 4.661 0.030 1 709 72 72 ASN HB2 H 2.729 0.030 1 710 72 72 ASN HB3 H 2.729 0.030 1 711 72 72 ASN HD21 H 7.459 0.030 2 712 72 72 ASN HD22 H 6.777 0.030 2 713 72 72 ASN C C 175.343 0.300 1 714 72 72 ASN CA C 53.864 0.300 1 715 72 72 ASN CB C 36.551 0.300 1 716 72 72 ASN N N 112.172 0.300 1 717 72 72 ASN ND2 N 112.586 0.300 1 718 73 73 TYR H H 7.585 0.030 1 719 73 73 TYR HA H 4.623 0.030 1 720 73 73 TYR HB2 H 2.748 0.030 2 721 73 73 TYR HB3 H 3.577 0.030 2 722 73 73 TYR HD1 H 6.927 0.030 1 723 73 73 TYR HD2 H 6.927 0.030 1 724 73 73 TYR HE1 H 6.891 0.030 1 725 73 73 TYR HE2 H 6.891 0.030 1 726 73 73 TYR C C 174.748 0.300 1 727 73 73 TYR CA C 58.184 0.300 1 728 73 73 TYR CB C 37.804 0.300 1 729 73 73 TYR CD1 C 132.890 0.300 1 730 73 73 TYR CD2 C 132.890 0.300 1 731 73 73 TYR CE1 C 117.960 0.300 1 732 73 73 TYR CE2 C 117.960 0.300 1 733 73 73 TYR N N 119.638 0.300 1 734 74 74 ILE H H 7.358 0.030 1 735 74 74 ILE HA H 5.233 0.030 1 736 74 74 ILE HB H 1.797 0.030 1 737 74 74 ILE HD1 H 0.704 0.030 1 738 74 74 ILE HG12 H 1.427 0.030 2 739 74 74 ILE HG13 H 0.971 0.030 2 740 74 74 ILE HG2 H 0.618 0.030 1 741 74 74 ILE C C 174.605 0.300 1 742 74 74 ILE CA C 57.329 0.300 1 743 74 74 ILE CB C 42.698 0.300 1 744 74 74 ILE CD1 C 14.990 0.300 1 745 74 74 ILE CG1 C 26.186 0.300 1 746 74 74 ILE CG2 C 21.761 0.300 1 747 74 74 ILE N N 110.878 0.300 1 748 75 75 THR H H 8.564 0.030 1 749 75 75 THR HA H 4.570 0.030 1 750 75 75 THR HB H 3.937 0.030 1 751 75 75 THR HG2 H 1.048 0.030 1 752 75 75 THR C C 172.839 0.300 1 753 75 75 THR CA C 60.047 0.300 1 754 75 75 THR CB C 71.027 0.300 1 755 75 75 THR CG2 C 19.874 0.300 1 756 75 75 THR N N 113.157 0.300 1 757 76 76 LYS H H 8.234 0.030 1 758 76 76 LYS HA H 4.303 0.030 1 759 76 76 LYS HB2 H 1.753 0.030 2 760 76 76 LYS HB3 H 1.875 0.030 2 761 76 76 LYS HD2 H 1.677 0.030 1 762 76 76 LYS HD3 H 1.677 0.030 1 763 76 76 LYS HE2 H 2.976 0.030 1 764 76 76 LYS HE3 H 2.976 0.030 1 765 76 76 LYS HG2 H 1.444 0.030 2 766 76 76 LYS HG3 H 1.504 0.030 2 767 76 76 LYS C C 176.445 0.300 1 768 76 76 LYS CA C 57.823 0.300 1 769 76 76 LYS CB C 32.824 0.300 1 770 76 76 LYS CD C 29.141 0.300 1 771 76 76 LYS CE C 42.022 0.300 1 772 76 76 LYS CG C 25.128 0.300 1 773 76 76 LYS N N 125.054 0.300 1 774 77 77 ALA H H 8.507 0.030 1 775 77 77 ALA HA H 4.424 0.030 1 776 77 77 ALA HB H 1.299 0.030 1 777 77 77 ALA C C 176.872 0.300 1 778 77 77 ALA CA C 52.053 0.300 1 779 77 77 ALA CB C 19.843 0.300 1 780 77 77 ALA N N 127.043 0.300 1 781 78 78 ASP H H 8.459 0.030 1 782 78 78 ASP HA H 4.575 0.030 1 783 78 78 ASP HB2 H 2.710 0.030 1 784 78 78 ASP HB3 H 2.710 0.030 1 785 78 78 ASP C C 176.758 0.300 1 786 78 78 ASP CA C 54.435 0.300 1 787 78 78 ASP CB C 41.575 0.300 1 788 78 78 ASP N N 120.341 0.300 1 789 79 79 GLU H H 8.565 0.030 1 790 79 79 GLU HA H 4.200 0.030 1 791 79 79 GLU HB2 H 2.045 0.030 1 792 79 79 GLU HB3 H 2.045 0.030 1 793 79 79 GLU HG2 H 2.266 0.030 1 794 79 79 GLU HG3 H 2.266 0.030 1 795 79 79 GLU C C 176.844 0.300 1 796 79 79 GLU CA C 57.539 0.300 1 797 79 79 GLU CB C 29.677 0.300 1 798 79 79 GLU CG C 36.234 0.300 1 799 79 79 GLU N N 121.214 0.300 1 800 80 80 CYS H H 8.294 0.030 1 801 80 80 CYS HA H 4.226 0.030 1 802 80 80 CYS HB2 H 2.794 0.030 1 803 80 80 CYS HB3 H 2.794 0.030 1 804 80 80 CYS C C 175.137 0.300 1 805 80 80 CYS CA C 58.978 0.300 1 806 80 80 CYS CB C 27.629 0.300 1 807 80 80 CYS N N 118.660 0.300 1 808 81 81 SER H H 8.177 0.030 1 809 81 81 SER HA H 4.361 0.030 1 810 81 81 SER HB2 H 3.841 0.030 1 811 81 81 SER HB3 H 3.841 0.030 1 812 81 81 SER C C 174.689 0.300 1 813 81 81 SER CA C 59.225 0.300 1 814 81 81 SER CB C 63.769 0.300 1 815 81 81 SER N N 117.762 0.300 1 816 82 82 THR H H 7.929 0.030 1 817 82 82 THR HA H 4.159 0.030 1 818 82 82 THR HB H 4.119 0.030 1 819 82 82 THR HG2 H 1.039 0.030 1 820 82 82 THR C C 174.397 0.300 1 821 82 82 THR CA C 62.448 0.300 1 822 82 82 THR CB C 69.513 0.300 1 823 82 82 THR CG2 C 21.571 0.300 1 824 82 82 THR N N 114.440 0.300 1 825 83 83 TRP H H 7.835 0.030 1 826 83 83 TRP HA H 4.547 0.030 1 827 83 83 TRP HB2 H 3.108 0.030 1 828 83 83 TRP HB3 H 3.108 0.030 1 829 83 83 TRP HD1 H 7.017 0.030 1 830 83 83 TRP HE1 H 10.000 0.030 1 831 83 83 TRP HE3 H 7.434 0.030 1 832 83 83 TRP HH2 H 7.085 0.030 1 833 83 83 TRP HZ2 H 7.350 0.030 1 834 83 83 TRP HZ3 H 6.989 0.030 1 835 83 83 TRP C C 175.975 0.300 1 836 83 83 TRP CA C 57.328 0.300 1 837 83 83 TRP CB C 29.357 0.300 1 838 83 83 TRP CD1 C 126.860 0.300 1 839 83 83 TRP CE3 C 120.880 0.300 1 840 83 83 TRP CH2 C 124.553 0.300 1 841 83 83 TRP CZ2 C 114.353 0.300 1 842 83 83 TRP CZ3 C 121.923 0.300 1 843 83 83 TRP N N 122.817 0.300 1 844 83 83 TRP NE1 N 129.101 0.300 1 845 84 84 ILE H H 7.492 0.030 1 846 84 84 ILE HA H 3.889 0.030 1 847 84 84 ILE HB H 1.492 0.030 1 848 84 84 ILE HD1 H 0.636 0.030 1 849 84 84 ILE HG12 H 1.042 0.030 2 850 84 84 ILE HG13 H 0.817 0.030 2 851 84 84 ILE HG2 H 0.492 0.030 1 852 84 84 ILE C C 175.385 0.300 1 853 84 84 ILE CA C 61.207 0.300 1 854 84 84 ILE CB C 38.732 0.300 1 855 84 84 ILE CD1 C 12.985 0.300 1 856 84 84 ILE CG1 C 26.989 0.300 1 857 84 84 ILE CG2 C 17.072 0.300 1 858 84 84 ILE N N 121.261 0.300 1 859 85 85 PHE H H 7.915 0.030 1 860 85 85 PHE HA H 4.467 0.030 1 861 85 85 PHE HB2 H 2.811 0.030 2 862 85 85 PHE HB3 H 2.948 0.030 2 863 85 85 PHE HD1 H 7.096 0.030 1 864 85 85 PHE HD2 H 7.096 0.030 1 865 85 85 PHE HE1 H 7.187 0.030 1 866 85 85 PHE HE2 H 7.187 0.030 1 867 85 85 PHE C C 175.459 0.300 1 868 85 85 PHE CA C 57.613 0.300 1 869 85 85 PHE CB C 39.446 0.300 1 870 85 85 PHE CD1 C 131.750 0.300 1 871 85 85 PHE CD2 C 131.750 0.300 1 872 85 85 PHE CE1 C 131.500 0.300 1 873 85 85 PHE CE2 C 131.500 0.300 1 874 85 85 PHE N N 122.882 0.300 1 875 86 86 HIS H H 8.148 0.030 1 876 86 86 HIS HA H 4.546 0.030 1 877 86 86 HIS HB2 H 2.992 0.030 2 878 86 86 HIS HB3 H 3.111 0.030 2 879 86 86 HIS HD2 H 7.015 0.030 1 880 86 86 HIS HE1 H 7.985 0.030 1 881 86 86 HIS C C 175.349 0.300 1 882 86 86 HIS CA C 56.103 0.300 1 883 86 86 HIS CB C 30.370 0.300 1 884 86 86 HIS CD2 C 119.999 0.300 1 885 86 86 HIS CE1 C 137.735 0.300 1 886 86 86 HIS N N 121.428 0.300 1 887 87 87 GLY H H 7.858 0.030 1 888 87 87 GLY HA2 H 3.876 0.030 1 889 87 87 GLY HA3 H 3.876 0.030 1 890 87 87 GLY C C 174.033 0.300 1 891 87 87 GLY CA C 45.234 0.300 1 892 87 87 GLY N N 109.443 0.300 1 stop_ save_